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	hartrees
Energy at 0K	-189.839638
Energy at 298.15K	-189.833588
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3403	24.45
2	A	3355	3238	114.02
3	A	3077	2969	27.96
4	A	2962	2858	81.69
5	A	1722	1661	41.41
6	A	1691	1632	40.06
7	A	1536	1482	31.16
8	A	1268	1223	2.21
9	A	1250	1206	8.56
10	A	762	735	348.49
11	A	424	410	42.75
12	A	351	339	90.04
13	A	276	267	144.48
14	A	256	247	24.94
15	A	247	238	19.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.947	-0.577	-0.141
O2	1.693	0.091	-0.101
O3	-0.935	-0.694	0.009
H4	2.042	0.022	0.829
C5	-1.113	0.531	0.007
H6	-0.256	1.212	-0.033
H7	-2.120	0.974	0.042

	H1	O2	O3	H4	C5	H6	H7
H1		1.0023	1.8916	1.5803	2.3443	2.1588	3.4423
O2	1.0023		2.7448	0.9955	2.8425	2.2489	3.9166
O3	1.8916	2.7448		3.1697	1.2379	2.0238	2.0466
H4	1.5803	0.9955	3.1697		3.3002	2.7275	4.3418
C5	2.3443	2.8425	1.2379	3.3002		1.0958	1.1007
H6	2.1588	2.2489	2.0238	2.7275	1.0958		1.8812
H7	3.4423	3.9166	2.0466	4.3418	1.1007	1.8812

Number	Element	Mulliken
1	H	0.338
2	O	-0.666
3	O	-0.397
4	H	0.315
5	C	0.034
6	H	0.202
7	H	0.175

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

using model chemistry: B3LYP_cp/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.251	0.989	1.596	2.256
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	67.345
(<r²>)^1/2	8.206

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: B3LYP_cp/3-21G

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)